ACCESSION: MSBNK-RIKEN-PR302611
RECORD_TITLE: Apigenin-8-C-glucoside; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: registered in RIKEN PlaSMA

CH$NAME: Apigenin-8-C-glucoside
CH$COMPOUND_CLASS: Flavonoid 8-C-glycosides
CH$FORMULA: C₂₁H₂₀O₁₀
CH$EXACT_MASS: 432.381
CH$SMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
CH$IUPAC: InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1
CH$LINK: INCHIKEY SGEWCQFRYRRZDC-VPRICQMDSA-N

AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.96405
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 433.1129233

PK$SPLASH: splash10-03e9-0049000000-eb93d9e0cf561c6b80d7
PK$NUM_PEAK: 125
PK$PEAK: m/z int. rel.int.
  109.02938 5.0 5
  121.02739 27.0 27
  121.034 9.0 9
  122.03281 8.0 8
  153.02202 6.0 6
  175.03835 10.0 10
  195.02429 9.0 9
  205.05266 8.0 8
  211.03366 5.0 5
  213.06058 8.0 8
  217.04964 54.0 54
  233.04216 9.0 9
  239.08612 6.0 6
  241.05789 6.0 6
  243.02409 36.0 36
  243.03603 9.0 9
  243.05493 6.0 6
  244.02162 7.0 7
  247.06433 5.0 5
  251.9776 6.0 6
  256.0813 7.0 7
  259.04886 12.0 12
  259.05716 11.0 11
  259.06851 11.0 11
  261.05475 6.0 6
  264.16852 5.0 5
  270.04398 5.0 5
  271.06268 28.0 28
  283.00113 6.0 6
  283.01431 6.0 6
  283.03021 19.0 19
  283.06018 620.0 619
  284.02325 8.0 8
  284.05646 99.0 99
  284.06998 180.0 180
  285.07043 35.0 35
  285.08029 13.0 13
  285.09399 6.0 6
  286.05475 7.0 7
  286.07233 6.0 6
  286.08548 7.0 7
  287.07349 5.0 5
  295.03003 11.0 11
  295.06058 95.0 95
  295.09891 6.0 6
  296.05432 12.0 12
  296.06482 15.0 15
  296.07562 7.0 7
  297.07684 120.0 120
  298.06403 12.0 12
  298.08029 5.0 5
  299.08636 9.0 9
  305.06293 10.0 10
  308.06863 8.0 8
  309.07422 43.0 43
  310.06506 5.0 5
  310.09457 7.0 7
  311.05127 20.0 20
  311.06671 18.0 18
  312.06714 6.0 6
  313.02539 15.0 15
  313.03601 17.0 17
  313.07074 1000.0 999
  313.10474 9.0 9
  314.07144 164.0 164
  314.09045 20.0 20
  315.0697 19.0 19
  315.08154 18.0 18
  323.04465 11.0 11
  323.06476 48.0 48
  323.08679 172.0 172
  323.09964 109.0 109
  324.05179 9.0 9
  324.09241 58.0 58
  324.11099 18.0 18
  325.07104 64.0 64
  325.10577 6.0 6
  326.06232 9.0 9
  327.05325 5.0 5
  327.07632 20.0 20
  327.0983 14.0 14
  328.09518 11.0 11
  337.03305 14.0 14
  337.07062 258.0 258
  338.07428 30.0 30
  341.0567 7.0 7
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  343.07043 28.0 28
  343.08777 60.0 60
  344.08932 8.0 8
  349.06531 16.0 16
  349.08643 14.0 14
  351.06845 15.0 15
  351.08514 71.0 71
  351.0965 27.0 27
  352.07663 13.0 13
  352.09583 12.0 12
  354.0878 6.0 6
  355.08292 17.0 17
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  367.05038 7.0 7
  367.08011 99.0 99
  367.1004 21.0 21
  368.07651 29.0 29
  368.09698 19.0 19
  369.0824 13.0 13
  369.11221 8.0 8
  373.10406 9.0 9
  379.04315 10.0 10
  379.06686 26.0 26
  379.08502 77.0 77
  379.09698 31.0 31
  380.08133 16.0 16
  380.09866 24.0 24
  395.47241 6.0 6
  397.07928 43.0 43
  397.09894 125.0 125
  397.13031 7.0 7
  398.06897 7.0 7
  398.09409 22.0 22
  398.11905 8.0 8
  399.0874 9.0 9
  415.0878 27.0 27
  415.10245 18.0 18
  416.10187 9.0 9
//